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IBS-ZINC00487457

 MMsINC code: MMs01737114
Type: Neutral
Formula: C13H9NO4
SMILES:   O1C=C(C(=O)c2c1c(C)c(O)cc2)c1nocc1
InChI:   InChI=1/C13H9NO4/c1-7-11(15)3-2-8-12(16)9(6-17-13(7)8)10-4-5-18-14-10/h2-6,15H,1H3

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Potential Energy
Epot(MMFF94)=70.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.218 g/mol  logS: -2.85707  SlogP: 2.30482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00779829  Sterimol/B1: 2.10664  Sterimol/B2: 2.12268  Sterimol/B3: 2.51086
  Sterimol/B4: 6.57445  Sterimol/L: 14.2488 
 
 Surface and Volume Properties
  Accessible surface: 425.671  Positive charged surface: 209.927  Negative charged surface: 215.745  Volume: 213.625
  Hydrophobic surface: 321.874  Hydrophilic surface: 103.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.